[6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate

C14H20N2O5 — CID 169034488

IUPAC[6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCC(=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O5/c1-10(2)13(19)21-9-5-3-4-6-12(18)16-8-7-11(17)15-14(16)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,17,20)
InChIKeyKYSRQTDDSSDJIB-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.94
Rot. Bonds7

About [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate

[6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate (PubChem CID 169034488) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
PubChem CID169034488
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name[6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCC(=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O5/c1-10(2)13(19)21-9-5-3-4-6-12(18)16-8-7-11(17)15-14(16)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,17,20)
InChIKeyKYSRQTDDSSDJIB-UHFFFAOYSA-N
XLogP0.94
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The IUPAC name of [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate (CID 169034488) is [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate.
What is the SMILES notation for [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The canonical SMILES for [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate is CC(C)C(=O)OCCCCCC(=O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The InChIKey is KYSRQTDDSSDJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(2)13(19)21-9-5-3-4-6-12(18)16-8-7-11(17)15-14(16)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,17,20).
What are the key properties of [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
[6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate has a molecular weight of 296.32 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate is sourced from PubChem (CID 169034488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).